化学学报 ›› 1992, Vol. 50 ›› Issue (3): 216-222. 上一篇    下一篇

研究论文

一维酞菁化合物能带结构研究

孙岳明;朱龙根;游效曾;江元生   

  1. 南京大学配位化学研究所;吉林大学理论化学研究所
  • 出版日期:1992-03-15 发布日期:1992-03-15

Theoretical study on the energy band structure of one dimensional phthalocyanine compounds

SUN YUEMING;ZHU LONGGEN;YOU XIAOZENG;JIANG YUANSHENG   

  • Online:1992-03-15 Published:1992-03-15

本文用EHMO紧束缚带方法研究了一维酞菁配合物MPc和MPcL的能带结构。计算结果表明, 酞菁环氧化后电导率增加不仅是因为产生了部分充满带, 而且能带结构发生了显著变化。MPc配合物导电机理与金属原子有关, Fe、Mn、Pt等能通过d~z~2带导电; Ni、Cu等则不能。讨论了堆积方式和层间距对MPc以及桥基对MPcL能带的影响。并用近似方法计算了非理想堆积的能带结构。

关键词: 影响, 铁络合物, 电导率, 铂络合物, 能带结构, 锰络合物, 酞菁 P, 紧束缚带法

The energy band structure of 1-d phthalocyanines MPc and MPcL was studied by means of the tight-binding EHMO method. The increase in conductivity of MPc as oxidized is due to not only the rise of partially filled bands but also the significant changes of the energy band structure. The conductivity mechanism of MPc is associated with metals involved, some (Fe, Mn, Pt etc.) give rise to elec. conductivity through dz2 bands, however, some do not. The influence of stack forms and ring-ring distance on the energy bands of MPc and bridging ligands on the energy bands of MPcL are discussed. The energy band structures of non-ideal stack structure were calculated approx.

Key words: INFLUENCE, IRON COMPLEX, ELECTRICAL CONDUCTIVITY, PLATINUM COMPLEX, BAND STRUCTURES, MANGANESE COMPLEX, ZINC PHTHALOCYANINE

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